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PUBCHEM-ZINC05962657

 MMsINC code: MMs03462908
Type: Neutral
Formula: C26H36O5
SMILES:   O1CC(Cc2c1cc(O)c(CCC(C)C)c2OC)c1ccc(O)c(CCC(C)C)c1O
InChI:   InChI=1/C26H36O5/c1-15(2)6-8-19-22(27)11-10-18(25(19)29)17-12-21-24(31-14-17)13-23(28)20(26(21)30-5)9-7-16(3)4/h10-11,13,15-17,27-29H,6-9,12,14H2,1-5H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.569 g/mol  logS: -6.73029  SlogP: 5.70781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645475  Sterimol/B1: 3.69356  Sterimol/B2: 4.1312  Sterimol/B3: 5.09786
  Sterimol/B4: 6.6161  Sterimol/L: 20.48 
 
 Surface and Volume Properties
  Accessible surface: 750.056  Positive charged surface: 543.549  Negative charged surface: 206.507  Volume: 436.125
  Hydrophobic surface: 550.825  Hydrophilic surface: 199.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.